N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline

C13H17N3O2 — CID 63697596

IUPACN-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline
SMILESCOC(CNc1ccc(-c2ccn[nH]2)cc1)OC
InChIInChI=1S/C13H17N3O2/c1-17-13(18-2)9-14-11-5-3-10(4-6-11)12-7-8-15-16-12/h3-8,13-14H,9H2,1-2H3,(H,15,16)
InChIKeyUHULWWQIEHUGFU-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.11
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline

N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline (PubChem CID 63697596) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline
PubChem CID63697596
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline
SMILESCOC(CNc1ccc(-c2ccn[nH]2)cc1)OC
InChIInChI=1S/C13H17N3O2/c1-17-13(18-2)9-14-11-5-3-10(4-6-11)12-7-8-15-16-12/h3-8,13-14H,9H2,1-2H3,(H,15,16)
InChIKeyUHULWWQIEHUGFU-UHFFFAOYSA-N
XLogP2.11
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline (CID 63697596) is N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline is COC(CNc1ccc(-c2ccn[nH]2)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline?
The InChIKey is UHULWWQIEHUGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-17-13(18-2)9-14-11-5-3-10(4-6-11)12-7-8-15-16-12/h3-8,13-14H,9H2,1-2H3,(H,15,16).
What are the key properties of N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline?
N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline has a molecular weight of 247.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 63697596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).